biod.pnpi.spb.ru
/
alexxy
/
gromacs.git
/ blobdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
raw
| inline |
side by side
Fixed shells with particle decomposition
[alexxy/gromacs.git]
/
src
/
mdlib
/
shellfc.c
diff --git
a/src/mdlib/shellfc.c
b/src/mdlib/shellfc.c
index 0acd97530215a7272ad0a650b4fdbf98fef04497..c5cb07e29092e62b7d7b1d6044bf172d0b34e962 100644
(file)
--- a/
src/mdlib/shellfc.c
+++ b/
src/mdlib/shellfc.c
@@
-1013,8
+1013,15
@@
int relax_shell_flexcon(FILE *fplog, t_commrec *cr, gmx_bool bVerbose,
}
else
{
- cg0 = 0;
- cg1 = top->cgs.nr;
+ if (PARTDECOMP(cr))
+ {
+ pd_cg_range(cr, &cg0, &cg1);
+ }
+ else
+ {
+ cg0 = 0;
+ cg1 = top->cgs.nr;
+ }
put_charge_groups_in_box(fplog, cg0, cg1, fr->ePBC, state->box,
&(top->cgs), state->x, fr->cg_cm);
}